(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol

C22H34O7 — CID 71719151

IUPAC(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol
SMILESC=C(O)OCC12CC[C@H]3O[C@]3(C)CCC3OC3(C)CC[C@H]([C@]3(C)CO3)[C@@H](O)C1O2
InChIInChI=1S/C22H34O7/c1-13(23)25-12-22-10-7-16-20(3,28-16)9-6-15-19(2,27-15)8-5-14(21(4)11-26-21)17(24)18(22)29-22/h14-18,23-24H,1,5-12H2,2-4H3/t14-,15?,16+,17+,18?,19?,20+,21-,22?/m0/s1
InChIKeyXZXCGTNKHFYRTH-KCWJIGOOSA-N
MW410.51 g/mol
LogP2.61
Rot. Bonds4

About (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol

(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol (PubChem CID 71719151) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol.

Molecular Properties

Compound Name(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol
PubChem CID71719151
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol
SMILESC=C(O)OCC12CC[C@H]3O[C@]3(C)CCC3OC3(C)CC[C@H]([C@]3(C)CO3)[C@@H](O)C1O2
InChIInChI=1S/C22H34O7/c1-13(23)25-12-22-10-7-16-20(3,28-16)9-6-15-19(2,27-15)8-5-14(21(4)11-26-21)17(24)18(22)29-22/h14-18,23-24H,1,5-12H2,2-4H3/t14-,15?,16+,17+,18?,19?,20+,21-,22?/m0/s1
InChIKeyXZXCGTNKHFYRTH-KCWJIGOOSA-N
XLogP2.61
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol?
The IUPAC name of (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol (CID 71719151) is (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol.
What is the SMILES notation for (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol?
The canonical SMILES for (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol is C=C(O)OCC12CC[C@H]3O[C@]3(C)CCC3OC3(C)CC[C@H]([C@]3(C)CO3)[C@@H](O)C1O2.
What is the InChIKey of (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol?
The InChIKey is XZXCGTNKHFYRTH-KCWJIGOOSA-N. The full InChI is InChI=1S/C22H34O7/c1-13(23)25-12-22-10-7-16-20(3,28-16)9-6-15-19(2,27-15)8-5-14(21(4)11-26-21)17(24)18(22)29-22/h14-18,23-24H,1,5-12H2,2-4H3/t14-,15?,16+,17+,18?,19?,20+,21-,22?/m0/s1.
What are the key properties of (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol?
(4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol has a molecular weight of 410.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,12R,13S)-9-(1-hydroxyethenoxymethyl)-4,16-dimethyl-13-[(2R)-2-methyloxiran-2-yl]-5,10,17-trioxatetracyclo[14.1.0.04,6.09,11]heptadecan-12-ol is sourced from PubChem (CID 71719151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).